Корично изображение Електронна книга

Chemical toxicity prediction : category formation and read-across /

The aim of this book is to provide the scientific background to using the formation of chemical categories, or groups, of molecules to allow for read-across i.e. the prediction of toxicity from chemical structure. It covers the scientific basis for this approach to toxicity prediction including the...

Пълно описание

Основен автор: Cronin, Mark T. D., (Author)
Формат: Електронна книга
Език: English
Публикувано: Cambridge : Royal Society of Chemistry, [2013]
Серия: Issues in toxicology ; Volume 17.
Предмети:
TOXICOLOGY.
MEDICAL / Pharmacology
Electronic books.
Онлайн достъп: http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=706400
Подобни документи: Print version:: Chemical toxicity prediction.
Съдържание:
  • Machine generated contents note: ch. 1 An Introduction to Chemical Grouping, Categories and Read-Across to Predict Toxicity / M. T. D. Cronin
  • 1.1.Introduction - Ensuring the Safety of Exposure to Chemicals
  • 1.1.1.In Silico Predictions of Toxicity - Grouping, Category Formation and Read-Across
  • 1.1.2.In Silico Predictions of Toxicity - (Quantitative) Structure-Activity Relationships ((Q)SARs)
  • 1.2.Purpose of Category Formation and Read-Across
  • 1.3.History: From Structure-Activity to Grouping
  • 1.4.The Process of Category Formation and Read-Across
  • 1.4.1.Step 1 - Identification of the "Target" Chemical
  • 1.4.1.1.Identification of the Effect and/or Endpoint to Predict
  • 1.4.2.Step 2 - Identification of Similar Chemicals to the Target
  • 1.4.3.Step 3 - Obtaining Toxicity Data for the Grouping or Category
  • 1.4.4.Step 4 - Definition of the Category
  • 1.4.5.Step 5 - Prediction of Toxicity by Read-Across
  • 1.4.6.Step 6 - Documentation of the Prediction
  • Contents note continued: 1.4.6.1.Accepting or Rejecting the Prediction
  • 1.4.7.Applying the Flow Chart Depicted in Figure 1.3
  • 1.5.Advantages and Disadvantages of Category Formation and Read-Across
  • 1.6.Uses of Read-Across and Category Formation - Current Literature
  • 1.7.Key Literature and Guidance for the Regulatory Use of Read-Across
  • 1.8.Aims of this Volume
  • 1.9.Conclusions
  • Acknowledgement
  • References
  • ch. 2 Approaches for Grouping Chemicals into Categories / D. W. Roberts
  • 2.1.Introduction
  • 2.2.Methods of Defining Chemical Similarity Useful in Category Formation
  • 2.3.Analogue Based Category
  • 2.4.Common Mechanism of Action
  • 2.4.1.Structural Alerts for Developing Categories for Endpoints in Which Covalent Bond Formation is the Molecular Initiating Event
  • 2.4.2.Structural Alerts for Developing Categories for Endpoints in Which a Non-Covalent Interaction is the Molecular Initiating Event
  • 2.5.Chemoinformatics
  • Contents note continued: 2.6.The Use of Experimental Data to Support the Development of Profilers for Chemical Category Formation
  • 2.7.Adverse Outcome Pathways
  • 2.8.Conclusions
  • Acknowledgements
  • References
  • ch. 3 Informing Chemical Categories through the Development of Adverse Outcome Pathways / T. W. Schultz
  • 3.1.Introduction
  • 3.2.The Structure of the AOP
  • 3.2.1.Development of the AOP
  • 3.2.1.1.Identification of the Adverse Effect
  • 3.2.1.2.Definition of the Molecular Initiating Event (MIE)
  • 3.2.1.3.Recognition of Key Events Leading to the Adverse Effect
  • 3.2.2.The Assessment of the AOP
  • 3.3.Harmonised Reporting and Recording of an AOP
  • 3.4.Use and Benefits of an AOP
  • 3.4.1.Developing Chemical Categories Supported by an AOP
  • 3.4.2.General Applications of AOP for Regulatory Purposes
  • 3.5.A Case Study: Developing a Chemical Category for Short-Chained Carboxylic Acids Linked to Developmental Toxicity
  • 3.5.1.Overview of Developmental Toxicity
  • Contents note continued: 3.5.2.Valproic and Other Short-Chained Carboxylic Acids as Developmental Toxicants
  • 3.5.3.AOP for Short-Chained Carboxylic Acids as Developmental Toxicants to Organisms in Aquatic Environments
  • 3.5.4.A Case Study Using Carboxylic Acid Chemical Categories to Evaluate Developmental Hazard to Species in Aquatic Environments
  • 3.6.Conclusions
  • Acknowledgements
  • References
  • ch. 4 Tools for Grouping Chemicals and Forming Categories / J. C. Madden
  • 4.1.Introduction
  • 4.2.Reasons for Grouping Compounds
  • 4.3.The OECD QSAR Toolbox
  • 4.3.1.The Workflow of the Toolbox
  • 4.4.The Hazard Evaluation Support System (HESS)
  • 4.5.Toxmatch
  • 4.6.Toxtree
  • 4.7.AMBIT
  • 4.8.Leadscope
  • 4.9.Vitic Nexus
  • 4.10.ChemSpider
  • 4.11.ChemIDPlus (Advanced)
  • 4.12.Analog Identification Methodology (AIM)
  • 4.13.Use of Computational Workflows in Read-Across
  • 4.14.Conclusions
  • Acknowledgements
  • References
  • Contents note continued: ch. 5 Sources of Chemical Information, Toxicity Data and Assessment of Their Quality / J. C. Madden
  • 5.1.Introduction
  • 5.2.Data Useful for Category Formation and Read-Across
  • 5.3.Sources of Data
  • 5.3.1.In-house Data Sources
  • 5.3.2.Public Data Sources
  • 5.4.Strategies for Data Collection
  • 5.5.Data Quality Assessment
  • 5.5.1.Accurate Identification and Representation of Chemical Structure
  • 5.5.2.Quality Assessment of Computationally-Derived Chemical Descriptors
  • 5.5.3.Quality Assessment of Experimentally Derived Data
  • 5.5.4.Guidance and Tools for Data Quality Assessment
  • 5.5.5.Alternative Assessment Schemes
  • 5.5.6.Problems with Assessment
  • 5.6.Conclusions
  • Acknowledgements
  • References
  • ch. 6 Category Formation Case Studies / M. T. D. Cronin
  • 6.1.Introduction
  • 6.2.Mechanism-based Case Studies
  • 6.2.1.Case Study One: Category Formation for Ames Mutagenicity
  • Contents note continued: 6.2.2.Case Study Two: Category Formation for Skin Sensitisation
  • 6.2.3.Case Study Three: Category Formation for Aquatic Toxicity
  • 6.2.4.Case Study Four: Category Formation for Oestrogen Receptor Binding
  • 6.2.5.Case Study Five: Category Formation for Repeated Dose Toxicity
  • 6.3.Similarity-based Case Studies
  • 6.3.1.Case Study Six: Category Formation for Teratogenicity
  • 6.4.Conclusions
  • Acknowledgements
  • References
  • ch. 7 Evaluation of Categories and Read-Across for Toxicity Prediction Allowing for Regulatory Acceptance / M. T. D. Cronin
  • 7.1.Introduction
  • 7.2.Assigning Confidence to the Robustness of a Category
  • 7.3.Assigning Confidence to the Read-Across Prediction
  • 7.3.1.Weight of Evidence to Support a Prediction
  • 7.4.Reporting of Predictions
  • 7.4.1.Tools for Category Description and Prediction
  • 7.5.Regulatory Use of Predictions
  • 7.6.Training and Education
  • 7.7.Conclusions
  • Acknowledgement
  • References
  • Contents note continued: 8.3.7.Data Quality Assessment
  • 8.3.8.Confidence in Predictions
  • 8.3.9.Acceptance of Predictions for Regulatory Purposes
  • 8.3.10.Education and Training
  • 8.4.Conclusions.

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